YF3
Yttrium trifluoride · Yttrium(III) fluoride
Yttrium trifluoride is a stable, insulating fluoride compound widely utilized in the production of optical coatings and specialized laser materials.
About Yttrium trifluoride
Yttrium trifluoride is a thermodynamically stable inorganic compound that exhibits characteristic wide-band-gap insulating behavior. Its structural versatility is highlighted by the extensive number of reported crystalline arrangements, making it a highly significant material for specialized chemical and physical research.
Due to its robust stability and optical transparency, this compound serves as a critical component in thin-film deposition and high-performance optical coatings. It is also frequently utilized as a starting material for synthesizing yttrium-based phosphors and various doped laser crystals.
Key Properties
Cross-validated computational properties for Yttrium trifluoride, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of YF3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for YF3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 8.31 | 0.0000 | -4.381 | — |
| Pnma (No. 62) | orthorhombic | 7.87 | 0.0000 | -4.369 | — |
| Pnma (No. 62) | orthorhombic | 7.55 | 0.0000 | -7.478 | 5.08 |
| — | — | 8.31 | 0.0004 | -4.381 | — |
| — | — | 7.89 | 0.0171 | -4.364 | — |
| — | — | 8.03 | 0.0231 | -4.358 | — |
| P-3c1 (No. 165) | trigonal | 7.43 | 0.0270 | -7.451 | 5.29 |
| — | — | 7.82 | 0.0596 | -4.322 | — |
| — | — | 7.38 | 0.0774 | -4.304 | — |
| — | — | 7.22 | 0.0979 | -4.283 | — |
| — | — | 7.79 | 0.0983 | -4.283 | — |
| — | — | 8.07 | 0.1074 | -4.274 | — |
Applications
Where Yttrium trifluoride is used.
Frequently Asked Questions
Common questions about Yttrium trifluoride, answered from cross-validated data.
What is YF3?
Yttrium trifluoride is a stable, insulating fluoride compound widely utilized in the production of optical coatings and specialized laser materials.
What is YF3 used for?
What is the band gap of YF3?
Is YF3 a metal, semiconductor, or insulator?
Is YF3 thermodynamically stable?
What is the crystal structure of YF3?
How many polymorphs of YF3 are known?
What elements does YF3 contain?
Where does the data for YF3 come from?
How It Compares
As a standalone fluoride in this context, Yttrium trifluoride represents a foundational material for high-stability optical applications, serving as a benchmark for insulating performance within the broader family of rare-earth halides.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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